2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225657
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: C(=O)(c1c(CC(=O)NCCc2cc(c(cc2)OC)OC)cccc1)O
• Canonical SMILES: COc1cc(CCNC(=O)Cc2ccccc2C(=O)O)ccc1OC
• InChI: InChI=1S/C19H21NO5/c1-24-16-8-7-13(11-17(16)25-2)9-10-20-18(21)12-14-5-3-4-6-15(14)19(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: NRMWNILXJJOTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281567
• PubChem CID: 71753436

理论计算性质

• Acid pKa: 3.8516731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7307956
• LogD (pH = 7.4): -0.85478574
• Log P: 2.3831022
• 摩尔折射率: 93.6347 cm^3
• 极化性: 35.87153 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds